3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide

C32H38N4O2 — CID 90872338

About 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide

3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide (PubChem CID 90872338) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide
• PubChem CID: 90872338
• Molecular Formula: C32H38N4O2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.30
• IUPAC Name: 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide
• SMILES: CCCN(CCC)C(=O)c1ccc2c(c1)C(/C(C)=N/c1ccc(CN(C)Cc3ccccc3)cc1)C(=O)N2
• InChI: InChI=1S/C32H38N4O2/c1-5-18-36(19-6-2)32(38)26-14-17-29-28(20-26)30(31(37)34-29)23(3)33-27-15-12-25(13-16-27)22-35(4)21-24-10-8-7-9-11-24/h7-17,20,30H,5-6,18-19,21-22H2,1-4H3,(H,34,37)/b33-23+
• InChIKey: NCMKDPYKMXMBLC-GZZLJNBRSA-N
• XLogP: 6.41
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide?

The IUPAC name of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide (CID 90872338) is 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide.

What is the SMILES notation for 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide?

The canonical SMILES for 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide is CCCN(CCC)C(=O)c1ccc2c(c1)C(/C(C)=N/c1ccc(CN(C)Cc3ccccc3)cc1)C(=O)N2.

What is the InChIKey of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide?

The InChIKey is NCMKDPYKMXMBLC-GZZLJNBRSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-5-18-36(19-6-2)32(38)26-14-17-29-28(20-26)30(31(37)34-29)23(3)33-27-15-12-25(13-16-27)22-35(4)21-24-10-8-7-9-11-24/h7-17,20,30H,5-6,18-19,21-22H2,1-4H3,(H,34,37)/b33-23+.

What are the key properties of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide?

3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N,N-dipropyl-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 90872338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).